(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid

C12H12N2O4 — CID 21014124

IUPAC(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIInChI=1S/C12H12N2O4/c15-11(14-18)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,18H,5H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyFQZCOJKPKPETLX-SECBINFHSA-N
MW248.24 g/mol
LogP0.92
Rot. Bonds4

About (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid

(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid (PubChem CID 21014124) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
PubChem CID21014124
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIInChI=1S/C12H12N2O4/c15-11(14-18)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,18H,5H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyFQZCOJKPKPETLX-SECBINFHSA-N
XLogP0.92
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
bis((2R)-2-amino-N-hydroxy-3-(1H-indol-3-yl)propanamide);cobalt(2+);diperchlorate;hydrate
CID 11549401
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
The IUPAC name of (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid (CID 21014124) is (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid.
What is the SMILES notation for (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
The canonical SMILES for (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)C(=O)NO.
What is the InChIKey of (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
The InChIKey is FQZCOJKPKPETLX-SECBINFHSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-11(14-18)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,18H,5H2,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid?
(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid is sourced from PubChem (CID 21014124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).